chempirical

(Carboxymethyl)triphenylphosphonium bromide ethyl ester

C22H22BrO2PCAS 1530-45-6429.29 g/mol

Open in Covalent MOL file
OOP+Br−
Ester

Properties

Molecular formula
C22H22BrO2P
Molar mass
429.29 g/mol
Exact mass
428.0541 Da
Melting point
157 °C
logP
0.55Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
1530-45-6
SMILES
CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey
VJVZPTPOYCJFNI-UHFFFAOYSA-M
InChI
InChI=1S/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1

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Names and synonyms

8 names
  • Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, bromide (1:1)
  • Phosphonium, (carboxymethyl)triphenyl-, bromide, ethyl ester
  • Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, bromide
  • (Carbethoxymethyl)triphenylphosphonium bromide
  • Ethoxycarbonylmethyltriphenylphosphonium bromide
  • Carboethoxymethyltriphenylphosphonium bromide
  • (2-Ethoxy-2-oxoethyl)(triphenyl)phosphonium bromide
  • NSC 60450

Work with (Carboxymethyl)triphenylphosphonium bromide ethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

[(Ethoxycarbonyl)methyl]triphenylphosphonium chloride17577-28-583 % similar [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide50479-11-370 % similar [(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-468 % similar Acetonyltriphenylphosphonium bromide2236-01-355 % similar (Methoxycarbonylmethyl)triphenylphosphonium chloride2181-97-755 % similar Ethyl phenylacetate101-97-353 % similar (1-Ethoxycarbonylethyl)triphenylphosphonium bromide30018-16-752 % similar Ethyl 3-phenylpropanoate2021-28-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide52509-14-5

Elsewhere

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